4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate

C12H21F3N2O6S2 — CID 11475374

IUPAC4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
SMILESCCCCn1cc[n+](CCCCS(=O)(=O)O)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H20N2O3S.CHF3O3S/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-17(14,15)16;2-1(3,4)8(5,6)7/h8-9,11H,2-7,10H2,1H3;(H,5,6,7)
InChIKeyJJUNHKAVFOFCHX-UHFFFAOYSA-N
MW410.44 g/mol
LogP1.30
Rot. Bonds8

About 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate

4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate (PubChem CID 11475374) has the molecular formula C12H21F3N2O6S2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
PubChem CID11475374
Molecular FormulaC12H21F3N2O6S2
Molecular Weight410.44 g/mol
Exact Mass410.08
IUPAC Name4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
SMILESCCCCn1cc[n+](CCCCS(=O)(=O)O)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H20N2O3S.CHF3O3S/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-17(14,15)16;2-1(3,4)8(5,6)7/h8-9,11H,2-7,10H2,1H3;(H,5,6,7)
InChIKeyJJUNHKAVFOFCHX-UHFFFAOYSA-N
XLogP1.30
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Decyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 12040509
1-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12184591
1-Methyl-3-n-octylimidazolium Trifluoromethanesulfonate
CID 16212746
1-Ethyl-3-methylimidazolium trifluoromethanesulfonate
CID 2758874
1-Butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11212667
1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11258643
1-Ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 11731903
1-Heptyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12184590
1-Decyl-3-methylimidazolium triflate
CID 22239085
1-Methyl-3-octadecylimidazolium bis(trifluoromethylsulfonyl)imide
CID 46191760

Frequently Asked Questions

What is the IUPAC name of 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
The IUPAC name of 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate (CID 11475374) is 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate.
What is the SMILES notation for 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
The canonical SMILES for 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate is CCCCn1cc[n+](CCCCS(=O)(=O)O)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
The InChIKey is JJUNHKAVFOFCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S.CHF3O3S/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-17(14,15)16;2-1(3,4)8(5,6)7/h8-9,11H,2-7,10H2,1H3;(H,5,6,7).
What are the key properties of 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate has a molecular weight of 410.44 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate is sourced from PubChem (CID 11475374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).